Analysis of Statistical Characteristics of Quasi-Breather with Soft-Type of Nonlinearity in the Crystals of A3B Stoichiometry

The research of quasi-breather statistical characteristics in the model crystal of A3B stoichiometry is conducted by means of molecular dynamics method in the paper by the example of Pt3Al. The phonon spectrum of this model crystal, the dependences of mean-square deviation, the coefficient of variation and the average frequency of the model quasi-breather on the time of its existence are obtained. The statistical data analysis allows for the conclusion that a quasi-breather model solution slightly differs from the exact breather corresponding to it in the model under consideration using the interatomic potential obtained by means of embedded atom method (EAM).

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MD Simulation of Dislocation Dynamics in Copper Nanoparticles

MRS Proceedings ◽

10.1557/proc-1224-gg05-15 ◽

2009 ◽

Vol 1224 ◽

Author(s):

Yoshiaki Kogure ◽

Toshio Kogugi ◽

Tadatoshi Nozaki ◽

Masao Doyama

Keyword(s):

Molecular Dynamics ◽

Boundary Condition ◽

Md Simulation ◽

Dislocation Dynamics ◽

Embedded Atom Method ◽

Dislocation Configuration ◽

Embedded Atom ◽

Model Crystal ◽

Embedded Atom Method Potential ◽

Dynamics Method

AbstractAtomistic configuration and motion of dislocation have been simulated by means of molecular dynamics method. The embedded atom method potential for copper is adopted in the simulation. Model crystal is a rectangular solid containing about 140,000 atoms. An edge dislocation is introduced along [112] direction near the center of model crystal, and the system is relaxed. After the dislocation configuration is stabilized, a shear stress is applied and released. Wavy motion of dislocation is developed on the Peierls valleys when the free boundary condition is adopted. Motion of pinned dislocation is also simulated.

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An interatomic potential for saturated hydrocarbons based on the modified embedded-atom method

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00027g ◽

2014 ◽

Vol 16 (13) ◽

pp. 6233-6249 ◽

Cited By ~ 31

Author(s):

S. Nouranian ◽

M. A. Tschopp ◽

S. R. Gwaltney ◽

M. I. Baskes ◽

M. F. Horstemeyer

Keyword(s):

Interatomic Potential ◽

Embedded Atom Method ◽

Computationally Efficient ◽

Saturated Hydrocarbons ◽

Embedded Atom ◽

Modified Embedded Atom Method

Extension of the computationally efficient modified embedded-atom method to hydrocarbons and polymers.

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Modified embedded-atom method interatomic potential for theFe−Cualloy system and cascade simulations on pure Fe andFe−Cualloys

Physical Review B ◽

10.1103/physrevb.71.184205 ◽

2005 ◽

Vol 71 (18) ◽

Cited By ~ 40

Author(s):

Byeong-Joo Lee ◽

Brian D. Wirth ◽

Jae-Hyeok Shim ◽

Junhyun Kwon ◽

Sang Chul Kwon ◽

...

Keyword(s):

Interatomic Potential ◽

Embedded Atom Method ◽

Embedded Atom ◽

Modified Embedded Atom Method

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An embedded-atom method interatomic potential for Pd–H alloys

Journal of Materials Research ◽

10.1557/jmr.2008.0090 ◽

2008 ◽

Vol 23 (3) ◽

pp. 704-718 ◽

Cited By ~ 57

Author(s):

X.W. Zhou ◽

J.A. Zimmerman ◽

B.M. Wong ◽

J.J. Hoyt

Keyword(s):

Computational Models ◽

Mechanical Response ◽

Hydrogen Diffusion ◽

Interatomic Potential ◽

Diffusion Mechanism ◽

Miscibility Gap ◽

Embedded Atom Method ◽

Embedded Atom ◽

Formidable Challenge ◽

Embedded Atom Method Potential

Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

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